CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109259 (9939)

Formula C₁₈H₁₄ClN₃O₂

MW 339.78

InChIKey FGOHOSIVNWPTCI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.59368

PSA 67.17

MR 93.9957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.08927

PM7_Total_Energy_ev -3813.87914

PM7_Electronic_Energy_ev -27538.44297

PM7_Dipole_Debye 7.28917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.705

PM7_COSMO_Area_square_ang 349.85

PM7_COSMO_Volue_cubic_ang 386.02

PM7_Electron_Affinity_ev 1.705

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 3.898497586399888

OPENEYE_Name 1-(3-chloroanilino)-6,7-dimethoxy-isoquinoline-4-carbonitrile

SMILES C(#N)c1cnc(c2c1cc(c(c2)OC)OC)Nc3cccc(c3)Cl

Canonical_SMILES COc1cc2c(ncc(c2cc1OC)C#N)Nc1cccc(c1)Cl

InChI 1/C18H14ClN3O2/c1-23-16-7-14-11(9-20)10-21-18(15(14)8-17(16)24-2)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H14ClN3O2/c1-23-16-7-14-11(9-20)10-21-18(15(14)8-17(16)24-2)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,2,4,3,7,5,6,1,8,9,15,12,10,11,13,14,16,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1d8;d5s9;d6s10;s3d7;s5;s6d13;d4s7;s11;;;t1;s8d16;s12s16;s13s17;s14s18;s15;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:2.5983,-1.5053,0;4.3526,4.5113,0;3.4873,4.01,0;5.2224,4.0074,0;.8707,-.4993,0;.8707,1.5185,0;4.3527,2.5061,0;3.4805,-.0073,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4829,3.01,0;;0,1.0089,0;5.2268,3.0022,0;2.6125,1.5125,0;-.8638,-1.5013,0;-1.732,1.0038,0;2.5927,-2.5053,0;3.4848,1.0014,0;2.6154,2.5125,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0921,2.501,0;4.3526,5.0113,0;3.0546,4.2606,0;5.655,4.258,0;.8712,-.9993,0;.8707,2.0185,0;4.3505,2.0061,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;2.1831,2.7638,0;

Duplicates CHEMBL109259

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.sdf

Formula	C₁₈H₁₄ClN₃O₂
MW	339.78
InChIKey	FGOHOSIVNWPTCI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.59368
PSA	67.17
MR	93.9957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.08927
PM7_Total_Energy_ev	-3813.87914
PM7_Electronic_Energy_ev	-27538.44297
PM7_Dipole_Debye	7.28917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.705
PM7_COSMO_Area_square_ang	349.85
PM7_COSMO_Volue_cubic_ang	386.02
PM7_Electron_Affinity_ev	1.705
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	3.898497586399888
OPENEYE_Name	1-(3-chloroanilino)-6,7-dimethoxy-isoquinoline-4-carbonitrile
SMILES	C(#N)c1cnc(c2c1cc(c(c2)OC)OC)Nc3cccc(c3)Cl
Canonical_SMILES	COc1cc2c(ncc(c2cc1OC)C#N)Nc1cccc(c1)Cl
InChI	1/C18H14ClN3O2/c1-23-16-7-14-11(9-20)10-21-18(15(14)8-17(16)24-2)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H14ClN3O2/c1-23-16-7-14-11(9-20)10-21-18(15(14)8-17(16)24-2)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,2,4,3,7,5,6,1,8,9,15,12,10,11,13,14,16,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1d8;d5s9;d6s10;s3d7;s5;s6d13;d4s7;s11;;;t1;s8d16;s12s16;s13s17;s14s18;s15;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:2.5983,-1.5053,0;4.3526,4.5113,0;3.4873,4.01,0;5.2224,4.0074,0;.8707,-.4993,0;.8707,1.5185,0;4.3527,2.5061,0;3.4805,-.0073,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4829,3.01,0;;0,1.0089,0;5.2268,3.0022,0;2.6125,1.5125,0;-.8638,-1.5013,0;-1.732,1.0038,0;2.5927,-2.5053,0;3.4848,1.0014,0;2.6154,2.5125,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0921,2.501,0;4.3526,5.0113,0;3.0546,4.2606,0;5.655,4.258,0;.8712,-.9993,0;.8707,2.0185,0;4.3505,2.0061,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;2.1831,2.7638,0;
Duplicates	CHEMBL109259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109259.sdf